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Shiv Upadhyay shivupa

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shivupa / H_Ground.MD.in.xml
Last active June 1, 2023 16:34
VMC for deterministic test
<?xml version="1.0"?>
<simulation>
<project id="PsH_MD" series="0"/>
<include href="H_Ground.structure.xml"/>
<include href="H_Ground.MD.wfnoj.xml"/>
<hamiltonian name="h0" type="generic" target="e">
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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shivupa / Reproducing NEO-CCSD E expression with fevangelista wicked
Last active January 22, 2023 03:07
NEO CCSD doi:10.1021/acs.jctc.8b01120
Reproducing NEO-CCSD E expression with fevangelista/wicked
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shivupa / bug.cpp
Created December 6, 2022 03:01
bitset signed vs unsigned
#include <bitset>
#include <cmath>
#include <cstdint>
#include <iostream>
void demo_8() {
const unsigned bit_kind = 8;
uint8_t a_ui = 129;
int8_t a_i = 129;
uint8_t a_ui_from_i = 127;
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shivupa / CFOURissues
Last active June 14, 2021 16:56
CFOUR molden
CFOUR issues
-> CFOUR outputs "[Molden Format]white space" rather than [Molden Format]". Needs .strip()
-> CFOUR also puts "[Molden Format]" in the file twice.
-> We have run zero electron calculations with d,f,g,h functions individually to assist with the normalization and ordering.
-> CFOUR converts the AO basis back to the cartesian basis (regardless of if it was run in the spherical basis)
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shivupa / Li_wpos.h5
Last active April 26, 2021 15:55
One body Jastrow optimization issue when there are more than 2 particle types
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shivupa / H_wpos.h5
Last active April 26, 2021 15:07
Two body Jastrow issue when there are more than 2 particle types but only one particle of each type
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shivupa / Default.h5
Last active December 15, 2020 03:16
Two-body Jastrow Issue
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shivupa / CMakeLists.txt
Last active July 30, 2020 20:00
Slate Geev Example
# Set a requirement on the cmake version
cmake_minimum_required(VERSION 3.6.0 FATAL_ERROR)
#set(CMAKE_DEBUG_TARGET_PROPERTIES INCLUDE_DIRECTORIES)
# Set up the project and version info
project(SLATETEST CXX )
# set up where to find Find*.cmake files and where to put the things we build
set(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}/CMake" ${CMAKE_MODULE_PATH})
set(CMAKE_LIBRARY_OUTPUT_DIRECTORY
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shivupa / CMakeLists.txt
Last active July 12, 2020 19:00
cmake_minimum_required(VERSION 3.6.0 FATAL_ERROR)
project(HFTEST)
set(CMAKE_CXX_STANDARD 20)
set(CMAKE_CXX_STANDARD_REQUIRED ON)
set(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}" ${CMAKE_MODULE_PATH})
set(CMAKE_LIBRARY_OUTPUT_DIRECTORY
${HFTEST_BINARY_DIR}/lib
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shivupa / water_dlpno_ccsd.out
Created April 19, 2020 15:53
Water DLPNO CCSD
sbcast: error: Can't open `/ihome/kjordan/shu8/projects/code_tests/orca_cclib/geometryOptimizationOrca.xyz`: No such file or directory
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #